Subject: Second negative frequencies

From: Meike Reinhold <[email-masked]>
Date: Wed, 14 Feb 2001 11:23:51 +0000

Dear all,
more than one negative frequency at a TS ar ea nuisance, which I had to
put up with quite a lot. I tried all the suggestions which were made
earlier, but heard with interest about the error you assigned to
frequency calculations. Could anybody recommend a paper about this?
Thanks,
Meike

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From: Jeff Chen <[email-masked]>
Date: Wed, 14 Feb 2001 14:49:43 +0200 (SAST)

To all the computational Chemistry experts,

I am currently using G98 to run a few MP2 jobs with a relatively large 
basis set. However, the ".rwf" file in the scratch directory ends up
becoming so ridiculously huge and it eventually crashes the system
every time I try. Can any one please tell me how to reduce that ".rwf"
file without altering the nature of my calculations. I tried the %mem
keyword but it did not help out at all. Please please Help.

Thank you sincerely

The ignorant one
Jeff Chen

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From: David Turner <[email-masked]>
Date: Wed, 14 Feb 2001 14:07:44 +0100

Try Scott and Radom, J Phys Chem, 1996, 100, 16502-16513.

The paper gives rms errors for 19 different approaches applied
to inverse frequencies for 1066 individual vibrations.

David

Meike Reinhold wrote:
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From: [email-masked]
Date: Wed, 14 Feb 2001 15:42:50 -0600

Hi Jeff,

If the .rwf is the real problem, then you can split the file. You need 
to specify the location of the file on the disk where you want to 
write. The format is 

%RWF=loc1,size1,loc2,size2,...... 

You can write a line of 120 character at most. Look at chapter2 of 
gaussian98 manual for more information. The %mem is used to 
control the available dynamic memory which can't control the size 
of .rwf. 

You can also reduce the file size by suppressing some of the 
unnecessary calculations such as raman intensity in frequency 
jobs etc..

Cheers,

Jamal Uddin

On 14 Feb 01, at 14:49, Jeff Chen wrote:

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